GENERAL INFO
| Title: | /PTaW P01Ta01W11O40-2H-iso-439084800 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116033 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O40PTaW11 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -2 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.36 |
| System | 0.02 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.60 |
| System | 0.02 |
| Elapsed | 0.65 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.32 |
| System | 0.06 |
| Elapsed | 1.43 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.05 |
| Elapsed | 0.53 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.32 |
| System | 0.05 |
| Elapsed | 1.42 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -426.4498 | eV |
| Kinetic Energy | 408.0466 | eV |
| Coulomb (Steric+OrbInt) Energy | -46.9675 | eV |
| XC Energy | -396.1625 | eV |
| Solvation | -5.6306 | eV |
| Total Bonding Energy | -467.1638 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000065805 |
| Orthogonalized Fragments: | 0.00050593787067 |
| SCF: | 0.00036564921188 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.10449232 | 2.04295776 | -4.91370326 | 5.32250644 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 20.60391695 | -74.02695356 | 13.93997813 | 25.39058462 | -0.86137464 | -45.99450158 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.346204 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.732 | 41.955 | 231.067 | 322.754 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 138.257 | 140.034 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 224.059 | 230.021 | |
| G (kJ.mol-1 // kcal.mol-1) | -44888.7 // -10728.7 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Ta | 0.082618 | -2.588115 | 2.634410 |
| W | -0.088022 | -2.558095 | -2.532015 |
| W | 0.110848 | 2.534701 | -2.564656 |
| W | -0.099371 | 2.554637 | 2.553891 |
| W | 2.527309 | -2.489755 | 0.141239 |
| W | 2.542442 | 2.546439 | -0.083040 |
| W | -2.521275 | 2.491743 | 0.087879 |
| W | -2.539644 | -2.569126 | -0.062003 |
| W | -2.526905 | -0.145425 | -2.574174 |
| W | -2.556255 | 0.055233 | 2.579225 |
| W | 2.546523 | -0.077394 | 2.605343 |
| W | 2.544676 | 0.111314 | -2.556604 |
| O | 0.915300 | -0.903917 | 0.878717 |
| O | -0.885369 | -0.911595 | -0.913482 |
| O | 0.902330 | 0.896054 | -0.920068 |
| O | -0.897532 | 0.891498 | 0.869618 |
| O | -3.041685 | -1.156572 | 1.164076 |
| O | 2.998754 | -1.155327 | -1.132436 |
| O | -2.986545 | 1.164134 | -1.159848 |
| O | 2.991481 | 1.186791 | 1.176354 |
| O | 1.175124 | -1.166128 | -3.002974 |
| O | 1.176435 | 1.213068 | 3.049589 |
| O | -1.150971 | 1.151456 | -3.006774 |
| O | -1.252251 | -1.179202 | 3.108075 |
| O | -1.168804 | 2.987584 | -1.146283 |
| O | -1.213685 | -3.053065 | 1.176847 |
| O | 1.142990 | 3.029896 | 1.160083 |
| O | 1.180619 | -2.988016 | -1.124643 |
| O | 3.389896 | -1.447610 | 1.483965 |
| O | -3.357742 | -1.487969 | -1.506508 |
| O | 3.374695 | 1.498423 | -1.498181 |
| O | -3.355527 | 1.502627 | 1.450865 |
| O | 1.543904 | -1.445869 | 3.425263 |
| O | 1.507825 | 1.500369 | -3.413604 |
| O | -1.511787 | 1.505569 | 3.353547 |
| O | -1.472962 | -1.514079 | -3.415338 |
| O | -1.492071 | -3.378518 | -1.502493 |
| O | -1.510207 | 3.359117 | 1.451301 |
| O | 1.574999 | -3.366479 | 1.463391 |
| O | 1.483387 | 3.371959 | -1.504297 |
| O | -0.156296 | -3.835921 | 3.841639 |
| O | 0.242480 | -3.773064 | -3.702070 |
| O | -0.217761 | 3.743965 | -3.741132 |
| O | 0.149710 | 3.781802 | 3.730519 |
| O | 3.866642 | -3.711753 | -0.256929 |
| O | 3.735684 | 3.752569 | 0.201057 |
| O | -3.814336 | 3.782895 | -0.211945 |
| O | -3.767824 | -3.748969 | 0.185823 |
| O | -3.732532 | 0.179581 | -3.755655 |
| O | -3.810121 | -0.156001 | 3.737136 |
| O | 3.778543 | 0.239088 | 3.762439 |
| O | 3.763319 | -0.212860 | -3.724457 |
| P | 0.012677 | -0.010064 | -0.023463 |
| H | -4.068842 | 4.087357 | -1.110457 |
| H | 3.935111 | -4.560780 | 0.233534 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 55 |
| 3,-1 | 79 |
| 3,+1 | 39 |
| 3,+3 | 14 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.082618 | -2.588115 | 2.634410 | 0.3882646E+07 |
| 2 | -0.088022 | -2.558095 | -2.532015 | 0.4361414E+07 |
| 3 | 0.110848 | 2.534701 | -2.564656 | 0.4361414E+07 |
| 4 | -0.099371 | 2.554637 | 2.553891 | 0.4361414E+07 |
| 5 | 2.527309 | -2.489755 | 0.141239 | 0.4361414E+07 |
| 6 | 2.542442 | 2.546439 | -0.083040 | 0.4361414E+07 |
| 7 | -2.521275 | 2.491743 | 0.087879 | 0.4361414E+07 |
| 8 | -2.539644 | -2.569126 | -0.062003 | 0.4361414E+07 |
| 9 | -2.526905 | -0.145425 | -2.574174 | 0.4361414E+07 |
| 10 | -2.556255 | 0.055233 | 2.579225 | 0.4361414E+07 |
| 11 | 2.546523 | -0.077394 | 2.605343 | 0.4361414E+07 |
| 12 | 2.544676 | 0.111314 | -2.556604 | 0.4361414E+07 |
| 13 | 0.915300 | -0.903917 | 0.878717 | 0.3187797E+03 |
| 14 | -0.885369 | -0.911595 | -0.913482 | 0.3187821E+03 |
| 15 | 0.902330 | 0.896054 | -0.920068 | 0.3187775E+03 |
| 16 | -0.897532 | 0.891498 | 0.869618 | 0.3187888E+03 |
| 17 | -3.041685 | -1.156572 | 1.164076 | 0.3188637E+03 |
| 18 | 2.998754 | -1.155327 | -1.132436 | 0.3189311E+03 |
| 19 | -2.986545 | 1.164134 | -1.159848 | 0.3189244E+03 |
| 20 | 2.991481 | 1.186791 | 1.176354 | 0.3188799E+03 |
| 21 | 1.175124 | -1.166128 | -3.002974 | 0.3188756E+03 |
| 22 | 1.176435 | 1.213068 | 3.049589 | 0.3188687E+03 |
| 23 | -1.150971 | 1.151456 | -3.006774 | 0.3188747E+03 |
| 24 | -1.252251 | -1.179202 | 3.108075 | 0.3188784E+03 |
| 25 | -1.168804 | 2.987584 | -1.146283 | 0.3189208E+03 |
| 26 | -1.213685 | -3.053065 | 1.176847 | 0.3188758E+03 |
| 27 | 1.142990 | 3.029896 | 1.160083 | 0.3188743E+03 |
| 28 | 1.180619 | -2.988016 | -1.124643 | 0.3189012E+03 |
| 29 | 3.389896 | -1.447610 | 1.483965 | 0.3189870E+03 |
| 30 | -3.357742 | -1.487969 | -1.506508 | 0.3189823E+03 |
| 31 | 3.374695 | 1.498423 | -1.498181 | 0.3189764E+03 |
| 32 | -3.355527 | 1.502627 | 1.450865 | 0.3190159E+03 |
| 33 | 1.543904 | -1.445869 | 3.425263 | 0.3189542E+03 |
| 34 | 1.507825 | 1.500369 | -3.413604 | 0.3189795E+03 |
| 35 | -1.511787 | 1.505569 | 3.353547 | 0.3189622E+03 |
| 36 | -1.472962 | -1.514079 | -3.415338 | 0.3189782E+03 |
| 37 | -1.492071 | -3.378518 | -1.502493 | 0.3189730E+03 |
| 38 | -1.510207 | 3.359117 | 1.451301 | 0.3190010E+03 |
| 39 | 1.574999 | -3.366479 | 1.463391 | 0.3190212E+03 |
| 40 | 1.483387 | 3.371959 | -1.504297 | 0.3189792E+03 |
| 41 | -0.156296 | -3.835921 | 3.841639 | 0.3192751E+03 |
| 42 | 0.242480 | -3.773064 | -3.702070 | 0.3194338E+03 |
| 43 | -0.217761 | 3.743965 | -3.741132 | 0.3194339E+03 |
| 44 | 0.149710 | 3.781802 | 3.730519 | 0.3194352E+03 |
| 45 | 3.866642 | -3.711753 | -0.256929 | 0.3187204E+03 |
| 46 | 3.735684 | 3.752569 | 0.201057 | 0.3194207E+03 |
| 47 | -3.814336 | 3.782895 | -0.211945 | 0.3186973E+03 |
| 48 | -3.767824 | -3.748969 | 0.185823 | 0.3194148E+03 |
| 49 | -3.732532 | 0.179581 | -3.755655 | 0.3194327E+03 |
| 50 | -3.810121 | -0.156001 | 3.737136 | 0.3194256E+03 |
| 51 | 3.778543 | 0.239088 | 3.762439 | 0.3194259E+03 |
| 52 | 3.763319 | -0.212860 | -3.724457 | 0.3194348E+03 |
| 53 | 0.012677 | -0.010064 | -0.023463 | 0.2439504E+04 |
| 54 | -4.068842 | 4.087357 | -1.110457 | 0.4422033E+00 |
| 55 | 3.935111 | -4.560780 | 0.233534 | 0.4426328E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 56 | -1.792826 | 2.737407 | -0.570978 | 0.1561521E+00 | 0.6614960E+00 | 0.1396897E+01 | 0.4716995E+01 | 0.1824733E-01 | 0.2402607E+00 | -0.3151475E+00 | -0.7488673E-01 |
| 57 | -3.205394 | -3.208738 | 0.072012 | 0.2551925E+00 | 0.9118453E+00 | 0.3471043E+01 | 0.7758991E+01 | 0.2850704E-02 | 0.4467658E+00 | -0.6655704E+00 | -0.2188045E+00 |
| 60 | -1.967360 | 2.933776 | 0.815381 | 0.1565616E+00 | 0.6203166E+00 | 0.1317490E+01 | 0.5052136E+01 | 0.2243817E-01 | 0.2339663E+00 | -0.3128534E+00 | -0.7888711E-01 |
| 61 | -2.754417 | 0.548800 | -1.821452 | 0.1258314E+00 | 0.5265289E+00 | 0.8757108E+00 | 0.4135288E+01 | 0.1466773E-01 | 0.1784777E+00 | -0.2253231E+00 | -0.4684544E-01 |
| 63 | -1.826576 | -2.814250 | 0.599584 | 0.1643531E+00 | 0.6860952E+00 | 0.1544525E+01 | 0.4952891E+01 | 0.7054876E-02 | 0.2559390E+00 | -0.3403542E+00 | -0.8441518E-01 |
| 66 | 0.587125 | -2.769386 | -1.780757 | 0.1386185E+00 | 0.5827671E+00 | 0.1082061E+01 | 0.4390226E+01 | 0.2139413E-01 | 0.2037311E+00 | -0.2617705E+00 | -0.5803937E-01 |
| 73 | 0.583231 | -1.812764 | -2.766405 | 0.1404431E+00 | 0.5923670E+00 | 0.1111344E+01 | 0.4414246E+01 | 0.8476746E-02 | 0.2076801E+00 | -0.2672684E+00 | -0.5958833E-01 |
| 75 | -0.046114 | -3.261499 | 3.285964 | 0.2357039E+00 | 0.8505557E+00 | 0.2939690E+01 | 0.7286547E+01 | 0.2762391E-02 | 0.3999932E+00 | -0.5873474E+00 | -0.1873543E+00 |
| 76 | -0.477443 | -1.698029 | -1.686693 | 0.4189158E-01 | 0.1682569E+00 | 0.6642078E-01 | 0.2069433E+01 | 0.1606279E-01 | 0.4255101E-01 | -0.4303778E-01 | -0.4867737E-03 |
| 77 | 0.869558 | -2.990214 | 2.010958 | 0.1050020E+00 | 0.4490716E+00 | 0.6196200E+00 | 0.3586135E+01 | 0.3264025E-02 | 0.1419466E+00 | -0.1716252E+00 | -0.2967867E-01 |
| 79 | 0.488310 | -1.706858 | 1.719061 | 0.3071500E-01 | 0.1259386E+00 | 0.3495149E-01 | 0.1648309E+01 | 0.2277715E-01 | 0.2963917E-01 | -0.2779369E-01 | 0.1845481E-02 |
| 80 | 0.854782 | -1.973958 | 3.037446 | 0.1159334E+00 | 0.4844983E+00 | 0.7454983E+00 | 0.3920443E+01 | 0.1383720E-01 | 0.1598934E+00 | -0.1986622E+00 | -0.3876881E-01 |
| 83 | 1.793266 | 2.787757 | 0.578236 | 0.1419292E+00 | 0.5975943E+00 | 0.1136825E+01 | 0.4453070E+01 | 0.1016961E-01 | 0.2104794E+00 | -0.2715603E+00 | -0.6108085E-01 |
| 89 | 1.999687 | -0.808827 | 3.026467 | 0.1651928E+00 | 0.6571290E+00 | 0.1489881E+01 | 0.5215323E+01 | 0.2759064E-01 | 0.2523190E+00 | -0.3403557E+00 | -0.8803674E-01 |
| 91 | 1.811110 | -0.569063 | -2.777454 | 0.1449039E+00 | 0.6117614E+00 | 0.1189618E+01 | 0.4502957E+01 | 0.9831081E-02 | 0.2167409E+00 | -0.2805414E+00 | -0.6380053E-01 |
| 93 | 1.696763 | -0.484882 | 1.706678 | 0.3555672E-01 | 0.1395771E+00 | 0.4350260E-01 | 0.1898170E+01 | 0.2641698E-01 | 0.3430206E-01 | -0.3370984E-01 | 0.5922131E-03 |
| 96 | 1.687581 | 0.494597 | -1.701930 | 0.4141889E-01 | 0.1661667E+00 | 0.6449936E-01 | 0.2056206E+01 | 0.1642032E-01 | 0.4193082E-01 | -0.4231997E-01 | -0.3891454E-03 |
| 99 | 2.765825 | 1.817093 | 0.588481 | 0.1518612E+00 | 0.6407789E+00 | 0.1317386E+01 | 0.4648538E+01 | 0.1060468E-01 | 0.2309084E+00 | -0.3016220E+00 | -0.7071363E-01 |
| 102 | 2.965700 | 1.977589 | -0.835118 | 0.1405707E+00 | 0.5590593E+00 | 0.1053320E+01 | 0.4684323E+01 | 0.2590109E-01 | 0.2022938E+00 | -0.2648228E+00 | -0.6252898E-01 |
| 104 | 1.687017 | 1.685829 | -0.494868 | 0.3910933E-01 | 0.1557632E+00 | 0.5561385E-01 | 0.1993497E+01 | 0.1075132E-01 | 0.3889859E-01 | -0.3885639E-01 | 0.4220476E-04 |
| 105 | -1.670121 | -0.518818 | -1.707402 | 0.4041528E-01 | 0.1620458E+00 | 0.6071018E-01 | 0.2024035E+01 | 0.2260404E-01 | 0.4067373E-01 | -0.4083601E-01 | -0.1622826E-03 |
| 106 | -1.693199 | 0.468434 | 1.690213 | 0.3487110E-01 | 0.1356923E+00 | 0.4118103E-01 | 0.1890170E+01 | 0.2585708E-01 | 0.3330211E-01 | -0.3268115E-01 | 0.6209617E-03 |
| 109 | -3.180283 | 0.030305 | -3.214470 | 0.2563861E+00 | 0.9219238E+00 | 0.3524822E+01 | 0.7734085E+01 | 0.4492170E-02 | 0.4507472E+00 | -0.6710134E+00 | -0.2202662E+00 |
| 111 | -3.236092 | -0.059096 | 3.207084 | 0.2560400E+00 | 0.9120815E+00 | 0.3489901E+01 | 0.7799965E+01 | 0.6129433E-03 | 0.4484387E+00 | -0.6688571E+00 | -0.2204184E+00 |
| 115 | -2.964087 | 0.820940 | 1.973412 | 0.1218936E+00 | 0.4950181E+00 | 0.7885836E+00 | 0.4171513E+01 | 0.2518057E-01 | 0.1685436E+00 | -0.2133327E+00 | -0.4478911E-01 |
| 116 | -1.854398 | -0.604501 | 2.848524 | 0.1668080E+00 | 0.6964042E+00 | 0.1598097E+01 | 0.5001651E+01 | 0.6962348E-02 | 0.2611995E+00 | -0.3482979E+00 | -0.8709844E-01 |
| 117 | -1.790832 | 0.544454 | -2.787550 | 0.1396559E+00 | 0.5910028E+00 | 0.1101324E+01 | 0.4383177E+01 | 0.1029715E-01 | 0.2064367E+00 | -0.2651227E+00 | -0.5868601E-01 |
| 119 | -1.990273 | 0.826698 | 2.971041 | 0.1403818E+00 | 0.5579815E+00 | 0.1049410E+01 | 0.4682861E+01 | 0.2135520E-01 | 0.2018698E+00 | -0.2642442E+00 | -0.6237444E-01 |
| 120 | -0.490961 | 1.688119 | 1.677000 | 0.3700385E-01 | 0.1455397E+00 | 0.4814187E-01 | 0.1945554E+01 | 0.2235087E-01 | 0.3605475E-01 | -0.3572458E-01 | 0.3301696E-03 |
| 127 | -0.835382 | -2.975962 | -1.971307 | 0.1488812E+00 | 0.5954942E+00 | 0.1196070E+01 | 0.4839517E+01 | 0.4027550E-01 | 0.2193284E+00 | -0.2897832E+00 | -0.7045484E-01 |
| 128 | -0.603037 | -2.822927 | 1.858093 | 0.1162905E+00 | 0.5086006E+00 | 0.7881947E+00 | 0.3753845E+01 | 0.2998044E-01 | 0.1643171E+00 | -0.2014841E+00 | -0.3716695E-01 |
| 129 | -0.824109 | -1.990733 | -2.982870 | 0.1408886E+00 | 0.5602653E+00 | 0.1058216E+01 | 0.4691867E+01 | 0.2777511E-01 | 0.2029063E+00 | -0.2657463E+00 | -0.6284000E-01 |
| 130 | -0.623910 | -1.837182 | 2.873498 | 0.1182616E+00 | 0.5173510E+00 | 0.8211351E+00 | 0.3795198E+01 | 0.2854023E-01 | 0.1680355E+00 | -0.2067334E+00 | -0.3869781E-01 |
| 131 | -0.066836 | 3.190051 | -3.202262 | 0.2565227E+00 | 0.9228610E+00 | 0.3530200E+01 | 0.7733090E+01 | 0.3985299E-02 | 0.4511671E+00 | -0.6716190E+00 | -0.2204519E+00 |
| 132 | -0.568447 | 2.758806 | -1.808584 | 0.1319800E+00 | 0.5509745E+00 | 0.9686583E+00 | 0.4278866E+01 | 0.1799413E-01 | 0.1900602E+00 | -0.2423767E+00 | -0.5231655E-01 |
| 133 | 0.035351 | 3.219963 | 3.191788 | 0.2569891E+00 | 0.9181685E+00 | 0.3527431E+01 | 0.7796183E+01 | 0.2428479E-02 | 0.4512868E+00 | -0.6730315E+00 | -0.2217447E+00 |
| 139 | 0.497760 | 1.679415 | -1.705923 | 0.4089461E-01 | 0.1639844E+00 | 0.6251191E-01 | 0.2039799E+01 | 0.1942464E-01 | 0.4126804E-01 | -0.4153997E-01 | -0.2719361E-03 |
| 140 | 0.581000 | 1.835678 | 2.801623 | 0.1477275E+00 | 0.6265890E+00 | 0.1248757E+01 | 0.4540107E+01 | 0.1096076E-01 | 0.2229640E+00 | -0.2892808E+00 | -0.6631679E-01 |
| 141 | 0.853849 | 1.972509 | -2.997943 | 0.1452537E+00 | 0.5767831E+00 | 0.1130275E+01 | 0.4795265E+01 | 0.3098032E-01 | 0.2113733E+00 | -0.2785509E+00 | -0.6717755E-01 |
| 143 | 1.813832 | 0.609457 | 2.825177 | 0.1414824E+00 | 0.5950532E+00 | 0.1131649E+01 | 0.4448650E+01 | 0.1152285E-01 | 0.2094748E+00 | -0.2701864E+00 | -0.6071154E-01 |
| 144 | 1.980972 | 0.850289 | -2.994105 | 0.1454806E+00 | 0.5789699E+00 | 0.1135921E+01 | 0.4789600E+01 | 0.3224602E-01 | 0.2120381E+00 | -0.2793336E+00 | -0.6729559E-01 |
| 146 | 2.769787 | -0.560041 | -1.796413 | 0.1336904E+00 | 0.5556229E+00 | 0.9920935E+00 | 0.4335107E+01 | 0.1901693E-01 | 0.1929657E+00 | -0.2470256E+00 | -0.5405996E-01 |
| 147 | 2.978542 | -0.804172 | 2.000434 | 0.1351428E+00 | 0.5407551E+00 | 0.9756688E+00 | 0.4535245E+01 | 0.3198061E-01 | 0.1923116E+00 | -0.2494343E+00 | -0.5712278E-01 |
| 148 | 3.205098 | -0.063949 | -3.189507 | 0.2565712E+00 | 0.9238840E+00 | 0.3534028E+01 | 0.7726966E+01 | 0.3194371E-02 | 0.4514315E+00 | -0.6718920E+00 | -0.2204605E+00 |
| 149 | 3.214436 | 0.093807 | 3.232765 | 0.2561714E+00 | 0.9129451E+00 | 0.3494882E+01 | 0.7799253E+01 | 0.4743099E-02 | 0.4488363E+00 | -0.6694363E+00 | -0.2206000E+00 |
| 150 | -2.946377 | 1.949223 | 0.817400 | 0.1676214E+00 | 0.6636440E+00 | 0.1527366E+01 | 0.5291276E+01 | 0.2694822E-01 | 0.2569208E+00 | -0.3479306E+00 | -0.9100982E-01 |
| 151 | -2.750589 | 1.776257 | -0.579431 | 0.1627280E+00 | 0.6892861E+00 | 0.1528022E+01 | 0.4848986E+01 | 0.1691792E-01 | 0.2541451E+00 | -0.3359687E+00 | -0.8182359E-01 |
| 153 | -0.561076 | 1.793778 | -2.783528 | 0.1454772E+00 | 0.6149562E+00 | 0.1202124E+01 | 0.4509144E+01 | 0.9061670E-02 | 0.2180313E+00 | -0.2823235E+00 | -0.6429223E-01 |
| 154 | -1.680806 | 1.663899 | 0.470603 | 0.4451731E-01 | 0.1774522E+00 | 0.7377986E-01 | 0.2171434E+01 | 0.9619765E-02 | 0.4563060E-01 | -0.4689816E-01 | -0.1267558E-02 |
| 155 | -0.850818 | 1.984325 | 2.960260 | 0.1456950E+00 | 0.5838074E+00 | 0.1142928E+01 | 0.4761583E+01 | 0.3310382E-01 | 0.2131282E+00 | -0.2803046E+00 | -0.6717637E-01 |
| 156 | 0.562228 | 2.791130 | 1.807357 | 0.1444188E+00 | 0.6086825E+00 | 0.1178389E+01 | 0.4500510E+01 | 0.7084294E-02 | 0.2155880E+00 | -0.2790053E+00 | -0.6341736E-01 |
| 158 | 2.767142 | 0.593234 | 1.841549 | 0.1328788E+00 | 0.5640924E+00 | 0.9911378E+00 | 0.4226905E+01 | 0.1169872E-01 | 0.1933639E+00 | -0.2457048E+00 | -0.5234084E-01 |
| 159 | 2.967581 | 0.848809 | -1.980637 | 0.1462328E+00 | 0.5833867E+00 | 0.1148767E+01 | 0.4794369E+01 | 0.3387005E-01 | 0.2137716E+00 | -0.2816965E+00 | -0.6792490E-01 |
| 160 | 3.229214 | -3.161454 | -0.045662 | 0.1774001E+00 | 0.6724308E+00 | 0.1700461E+01 | 0.5739691E+01 | 0.1204176E+00 | 0.2728862E+00 | -0.3776647E+00 | -0.1047785E+00 |
| 161 | -2.798529 | -0.590126 | 1.821343 | 0.1449863E+00 | 0.6078534E+00 | 0.1182780E+01 | 0.4536206E+01 | 0.7780460E-02 | 0.2161984E+00 | -0.2804334E+00 | -0.6423505E-01 |
| 162 | -2.953953 | -1.983475 | -0.827387 | 0.1291283E+00 | 0.5184322E+00 | 0.8817409E+00 | 0.4384872E+01 | 0.1378608E-01 | 0.1811245E+00 | -0.2326409E+00 | -0.5151644E-01 |
| 163 | -2.952021 | -0.860358 | -1.992177 | 0.1563657E+00 | 0.6230258E+00 | 0.1327806E+01 | 0.5019682E+01 | 0.3997048E-01 | 0.2341456E+00 | -0.3125347E+00 | -0.7838915E-01 |
| 165 | -1.678177 | -1.704982 | -0.482311 | 0.3741690E-01 | 0.1480312E+00 | 0.4963198E-01 | 0.1948526E+01 | 0.1036008E-01 | 0.3669031E-01 | -0.3637282E-01 | 0.3174883E-03 |
| 166 | 0.372634 | 0.356509 | -0.387051 | 0.2033828E+00 | 0.7377282E+00 | 0.2396458E+01 | 0.6570129E+01 | 0.6923753E-03 | 0.3249118E+00 | -0.4653915E+00 | -0.1404797E+00 |
| 167 | 1.967495 | 2.966000 | -0.837436 | 0.1379227E+00 | 0.5504459E+00 | 0.1013320E+01 | 0.4609189E+01 | 0.2248835E-01 | 0.1974539E+00 | -0.2572963E+00 | -0.5984240E-01 |
| 168 | -0.847798 | 2.966172 | 1.959790 | 0.1345515E+00 | 0.5416140E+00 | 0.9705395E+00 | 0.4495081E+01 | 0.3693794E-01 | 0.1917106E+00 | -0.2480177E+00 | -0.5630712E-01 |
| 170 | 0.840956 | 2.961871 | -1.987339 | 0.1485971E+00 | 0.5930339E+00 | 0.1190054E+01 | 0.4844148E+01 | 0.3486068E-01 | 0.2185367E+00 | -0.2888148E+00 | -0.7027818E-01 |
| 171 | 1.693493 | -1.663746 | 0.491459 | 0.4770265E-01 | 0.1919815E+00 | 0.8811668E-01 | 0.2252119E+01 | 0.1689627E-01 | 0.5001213E-01 | -0.5202888E-01 | -0.2016759E-02 |
| 172 | -1.972178 | -2.979645 | -0.827364 | 0.1375789E+00 | 0.5446659E+00 | 0.1002677E+01 | 0.4638768E+01 | 0.1961231E-01 | 0.1960518E+00 | -0.2559371E+00 | -0.5988530E-01 |
| 173 | 0.090637 | -3.216500 | -3.166122 | 0.2565090E+00 | 0.9241523E+00 | 0.3533337E+01 | 0.7721601E+01 | 0.2614845E-02 | 0.4513560E+00 | -0.6716740E+00 | -0.2203179E+00 |
| 174 | 2.760221 | -1.772518 | -0.538414 | 0.1528519E+00 | 0.6574375E+00 | 0.1342023E+01 | 0.4580121E+01 | 0.3136898E-01 | 0.2350372E+00 | -0.3057151E+00 | -0.7067784E-01 |
| 175 | 2.966389 | -1.919833 | 0.858436 | 0.1567770E+00 | 0.6164512E+00 | 0.1316784E+01 | 0.5095477E+01 | 0.3171634E-01 | 0.2336216E+00 | -0.3131304E+00 | -0.7950878E-01 |
| 176 | -0.355803 | 0.355625 | 0.336544 | 0.2006722E+00 | 0.7000256E+00 | 0.2244337E+01 | 0.6770871E+01 | 0.9582773E-02 | 0.3141619E+00 | -0.4533174E+00 | -0.1391555E+00 |
| 177 | 0.032116 | 0.012911 | -2.891409 | 0.5264182E-02 | 0.2132781E-01 | 0.5949527E-03 | 0.5146972E+00 | 0.1093085E+02 | 0.4012025E-02 | -0.2692097E-02 | 0.1319927E-02 |
| 178 | 2.002164 | -2.940485 | 0.850643 | 0.1803737E+00 | 0.7221326E+00 | 0.1818485E+01 | 0.5494797E+01 | 0.2226688E-01 | 0.2856876E+00 | -0.3908420E+00 | -0.1051544E+00 |
| 179 | -0.350403 | -0.374907 | -0.384768 | 0.2041715E+00 | 0.7443820E+00 | 0.2429886E+01 | 0.6553540E+01 | 0.8777618E-03 | 0.3273277E+00 | -0.4685599E+00 | -0.1412322E+00 |
| 180 | 0.379944 | -0.372169 | 0.339524 | 0.2020626E+00 | 0.7164157E+00 | 0.2307580E+01 | 0.6692546E+01 | 0.1360945E-01 | 0.3191795E+00 | -0.4592550E+00 | -0.1400756E+00 |
| 181 | 1.803809 | -2.736989 | -0.533646 | 0.1496084E+00 | 0.6255482E+00 | 0.1256748E+01 | 0.4644571E+01 | 0.2332552E-01 | 0.2253165E+00 | -0.2942459E+00 | -0.6892945E-01 |
| 182 | -3.205566 | 3.177159 | -0.104953 | 0.1786270E+00 | 0.6829686E+00 | 0.1738818E+01 | 0.5716423E+01 | 0.1141071E+00 | 0.2765005E+00 | -0.3822588E+00 | -0.1057583E+00 |
| 183 | -2.790750 | -1.813223 | 0.590260 | 0.1406958E+00 | 0.5904097E+00 | 0.1111234E+01 | 0.4442170E+01 | 0.1012001E-01 | 0.2076808E+00 | -0.2677591E+00 | -0.6007836E-01 |
| 184 | -1.953751 | -0.873758 | -3.004033 | 0.1500897E+00 | 0.5956304E+00 | 0.1213383E+01 | 0.4904047E+01 | 0.3589141E-01 | 0.2209800E+00 | -0.2930524E+00 | -0.7207243E-01 |
| 185 | 3.916919 | -4.373829 | 0.128232 | 0.3265074E+00 | -0.1806992E+01 | 0.6329993E+01 | -0.5903986E+01 | 0.1760947E-02 | 0.1433537E+00 | -0.7384553E+00 | -0.5951016E+00 |
| 186 | 3.189238 | 3.200183 | 0.070564 | 0.2556686E+00 | 0.9155366E+00 | 0.3491125E+01 | 0.7751751E+01 | 0.1797893E-02 | 0.4482982E+00 | -0.6677123E+00 | -0.2194141E+00 |
| 187 | -4.010698 | 4.018489 | -0.915397 | 0.3266110E+00 | -0.1817080E+01 | 0.6368644E+01 | -0.5874311E+01 | 0.1464291E-02 | 0.1419072E+00 | -0.7380846E+00 | -0.5961773E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 58 | -2.090652 | -1.313067 | -1.064548 | 0.2555118E-01 | 0.1018657E+00 | 0.1429250E-01 | 0.1499467E+01 | -0.4501126E+01 | 0.2334196E-01 | -0.2121750E-01 | 0.2124467E-02 |
| 59 | -1.779790 | -1.773177 | 1.795505 | 0.1180785E-01 | 0.5784344E-01 | 0.2240898E-02 | 0.7294189E+00 | -0.1260780E+01 | 0.1139858E-01 | -0.8336295E-02 | 0.3062283E-02 |
| 64 | -1.973381 | -1.996133 | -2.002692 | 0.1270382E-01 | 0.6004350E-01 | 0.2135583E-02 | 0.7937878E+00 | -0.1159141E+01 | 0.1199316E-01 | -0.8975442E-02 | 0.3017717E-02 |
| 65 | -1.283743 | -2.114817 | -1.073023 | 0.2571671E-01 | 0.1028474E+00 | 0.1470968E-01 | 0.1501225E+01 | -0.4880151E+01 | 0.2357444E-01 | -0.2143703E-01 | 0.2137405E-02 |
| 69 | -0.530006 | -1.709629 | 0.561061 | 0.8052920E-02 | 0.3270359E-01 | 0.8642698E-03 | 0.6817210E+00 | -0.1459920E+01 | 0.6379546E-02 | -0.4583194E-02 | 0.1796353E-02 |
| 70 | -1.691205 | -0.552205 | 0.522281 | 0.8394184E-02 | 0.3464867E-01 | 0.9521047E-03 | 0.6895366E+00 | -0.1438697E+01 | 0.6770260E-02 | -0.4878350E-02 | 0.1891909E-02 |
| 72 | 0.026877 | -0.045840 | 2.952932 | 0.4244033E-02 | 0.1711703E-01 | 0.3372410E-03 | 0.4478671E+00 | -0.3208948E+01 | 0.3172262E-02 | -0.2065266E-02 | 0.1106996E-02 |
| 74 | 0.085446 | -2.906269 | 0.127943 | 0.4864844E-02 | 0.1984657E-01 | 0.4686560E-03 | 0.4849638E+00 | -0.4539802E+01 | 0.3708797E-02 | -0.2455953E-02 | 0.1252844E-02 |
| 78 | 0.534280 | -1.672131 | -0.552755 | 0.9392545E-02 | 0.4005318E-01 | 0.1268192E-02 | 0.7193633E+00 | -0.1435113E+01 | 0.7876063E-02 | -0.5738831E-02 | 0.2137232E-02 |
| 82 | 0.133294 | 2.911304 | -0.142819 | 0.5260767E-02 | 0.2204282E-01 | 0.5482040E-03 | 0.4974634E+00 | -0.2800375E+01 | 0.4130699E-02 | -0.2750693E-02 | 0.1380006E-02 |
| 84 | 1.679695 | 0.545680 | 0.530914 | 0.8759907E-02 | 0.3641918E-01 | 0.1069728E-02 | 0.7043396E+00 | -0.1457979E+01 | 0.7138675E-02 | -0.5172554E-02 | 0.1966120E-02 |
| 85 | 1.680668 | -0.515203 | -0.561787 | 0.9295519E-02 | 0.3964396E-01 | 0.1245193E-02 | 0.7143189E+00 | -0.1437455E+01 | 0.7787262E-02 | -0.5663533E-02 | 0.2123729E-02 |
| 86 | 2.106199 | -0.973369 | 1.369759 | 0.2553786E-01 | 0.9977246E-01 | 0.1233193E-01 | 0.1529596E+01 | -0.2685987E+01 | 0.2298756E-01 | -0.2103200E-01 | 0.1955556E-02 |
| 88 | 1.990151 | -1.968594 | 2.027184 | 0.1232605E-01 | 0.5667501E-01 | 0.1953016E-02 | 0.7997021E+00 | -0.1182686E+01 | 0.1133430E-01 | -0.8499845E-02 | 0.2834454E-02 |
| 90 | 0.547510 | -0.543325 | -1.685600 | 0.9151642E-02 | 0.3836428E-01 | 0.1176151E-02 | 0.7192025E+00 | -0.1447222E+01 | 0.7543699E-02 | -0.5496330E-02 | 0.2047370E-02 |
| 92 | 0.988261 | -1.381997 | 2.116428 | 0.2178540E-01 | 0.8203324E-01 | 0.8195649E-02 | 0.1427466E+01 | -0.2550390E+01 | 0.1855136E-01 | -0.1659441E-01 | 0.1956951E-02 |
| 97 | 2.890145 | 0.115678 | -0.085520 | 0.5093150E-02 | 0.2122817E-01 | 0.5331636E-03 | 0.4894159E+00 | -0.4185216E+01 | 0.3970920E-02 | -0.2634798E-02 | 0.1336122E-02 |
| 98 | 1.739335 | 1.778378 | 1.769793 | 0.1249105E-01 | 0.6328045E-01 | 0.2665541E-02 | 0.7322762E+00 | -0.1247319E+01 | 0.1247752E-01 | -0.9134935E-02 | 0.3342589E-02 |
| 100 | 2.109349 | 1.244375 | -1.128615 | 0.2597197E-01 | 0.1049862E+00 | 0.1571608E-01 | 0.1495049E+01 | -0.6408086E+01 | 0.2403769E-01 | -0.2182882E-01 | 0.2208870E-02 |
| 101 | 1.985011 | 1.984893 | -2.000730 | 0.1271688E-01 | 0.6003474E-01 | 0.2116072E-02 | 0.7952643E+00 | -0.1148908E+01 | 0.1199510E-01 | -0.8981519E-02 | 0.3013583E-02 |
| 103 | -0.091816 | -0.112054 | -2.890564 | 0.5256191E-02 | 0.2152154E-01 | 0.5567294E-03 | 0.5087743E+00 | -0.5002177E+01 | 0.4043156E-02 | -0.2705928E-02 | 0.1337228E-02 |
| 107 | -0.545032 | -0.588527 | 1.715049 | 0.7197101E-02 | 0.2858505E-01 | 0.6448084E-03 | 0.6467507E+00 | -0.1432076E+01 | 0.5534484E-02 | -0.3922704E-02 | 0.1611779E-02 |
| 108 | -1.262241 | 1.097335 | 2.084523 | 0.2445606E-01 | 0.9816503E-01 | 0.1385046E-01 | 0.1446440E+01 | -0.7234734E+01 | 0.2227708E-01 | -0.2001290E-01 | 0.2264177E-02 |
| 110 | -2.918786 | -0.127976 | -0.132135 | 0.5079580E-02 | 0.2123865E-01 | 0.5130213E-03 | 0.4870041E+00 | -0.2925239E+01 | 0.3970747E-02 | -0.2631830E-02 | 0.1338917E-02 |
| 113 | 1.752156 | -1.737884 | -1.738007 | 0.1267026E-01 | 0.6432135E-01 | 0.2760719E-02 | 0.7377355E+00 | -0.1247722E+01 | 0.1269740E-01 | -0.9314458E-02 | 0.3382940E-02 |
| 114 | 1.180890 | 1.190518 | -2.136938 | 0.2545167E-01 | 0.1014200E+00 | 0.1446266E-01 | 0.1496294E+01 | -0.5343663E+01 | 0.2322642E-01 | -0.2109784E-01 | 0.2128576E-02 |
| 118 | -1.667893 | 0.506824 | -0.577851 | 0.8937498E-02 | 0.3808642E-01 | 0.1142397E-02 | 0.6964174E+00 | -0.1430621E+01 | 0.7452906E-02 | -0.5384206E-02 | 0.2068700E-02 |
| 121 | -1.736159 | 1.735552 | -1.760346 | 0.1279550E-01 | 0.6507857E-01 | 0.2832696E-02 | 0.7412030E+00 | -0.1255802E+01 | 0.1285628E-01 | -0.9442917E-02 | 0.3413363E-02 |
| 122 | -0.529415 | 0.519562 | -1.690664 | 0.9077061E-02 | 0.3812217E-01 | 0.1162610E-02 | 0.7139662E+00 | -0.1448734E+01 | 0.7487775E-02 | -0.5445009E-02 | 0.2042766E-02 |
| 123 | -2.092129 | 0.966152 | 1.365548 | 0.2495483E-01 | 0.9737855E-01 | 0.1151105E-01 | 0.1508022E+01 | -0.2533832E+01 | 0.2234846E-01 | -0.2035229E-01 | 0.1996173E-02 |
| 124 | -0.515853 | 1.667824 | -0.567998 | 0.9053758E-02 | 0.3862435E-01 | 0.1169763E-02 | 0.7016709E+00 | -0.1425972E+01 | 0.7566624E-02 | -0.5477161E-02 | 0.2089463E-02 |
| 125 | -1.024613 | 2.092378 | 1.315208 | 0.2557052E-01 | 0.1007057E+00 | 0.1299734E-01 | 0.1518653E+01 | -0.3014077E+01 | 0.2315665E-01 | -0.2113689E-01 | 0.2019765E-02 |
| 126 | -2.000077 | 1.990631 | 1.989415 | 0.1297036E-01 | 0.6321854E-01 | 0.2421915E-02 | 0.7804686E+00 | -0.1179678E+01 | 0.1259226E-01 | -0.9379885E-02 | 0.3212375E-02 |
| 134 | 1.244590 | 2.105026 | -1.127762 | 0.2591003E-01 | 0.1047467E+00 | 0.1562158E-01 | 0.1492518E+01 | -0.6318776E+01 | 0.2397179E-01 | -0.2175691E-01 | 0.2214878E-02 |
| 136 | 0.539486 | 1.687461 | 0.517908 | 0.8595773E-02 | 0.3565615E-01 | 0.1008875E-02 | 0.6970869E+00 | -0.1439345E+01 | 0.6978335E-02 | -0.5042632E-02 | 0.1935703E-02 |
| 138 | 0.561043 | 0.550008 | 1.686378 | 0.7838989E-02 | 0.3198112E-01 | 0.8040583E-03 | 0.6665299E+00 | -0.1428431E+01 | 0.6218368E-02 | -0.4441457E-02 | 0.1776911E-02 |
| 142 | 0.099408 | 0.080710 | -2.889056 | 0.5262628E-02 | 0.2148522E-01 | 0.5703111E-03 | 0.5106749E+00 | -0.8498484E+01 | 0.4038034E-02 | -0.2704765E-02 | 0.1333270E-02 |
| 157 | 0.932811 | -2.098131 | 1.463257 | 0.2244389E-01 | 0.8812156E-01 | 0.7891569E-02 | 0.1396458E+01 | -0.1828154E+01 | 0.1981435E-01 | -0.1759830E-01 | 0.2216045E-02 |
| 164 | -1.167165 | -1.196994 | -2.133288 | 0.2536150E-01 | 0.1008524E+00 | 0.1426384E-01 | 0.1495841E+01 | -0.5196066E+01 | 0.2309452E-01 | -0.2097595E-01 | 0.2118569E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 62 | -0.017089 | -2.370309 | 0.035993 | 0.4347324E-02 | 0.1803987E-01 | 0.1611456E-03 | 0.4423335E+00 | -0.2867199E+00 | 0.3339129E-02 | -0.2168292E-02 | 0.1170837E-02 |
| 67 | -1.825244 | -1.849602 | -1.850898 | 0.1247375E-01 | 0.5731601E-01 | 0.1324562E-02 | 0.8066141E+00 | -0.6974531E+00 | 0.1147900E-01 | -0.8628993E-02 | 0.2850005E-02 |
| 68 | -1.076046 | -1.113853 | 1.155791 | 0.4591594E-02 | 0.1816450E-01 | 0.1210295E-03 | 0.4812034E+00 | -0.1438668E+00 | 0.3391618E-02 | -0.2242110E-02 | 0.1149508E-02 |
| 71 | -0.000517 | -0.032393 | 2.390400 | 0.3763129E-02 | 0.1511549E-01 | 0.1076094E-03 | 0.4150555E+00 | -0.2041304E+00 | 0.2780655E-02 | -0.1782438E-02 | 0.9982170E-03 |
| 81 | 1.112025 | -1.096103 | -1.123405 | 0.5281945E-02 | 0.2215354E-01 | 0.1761120E-03 | 0.4983027E+00 | -0.9505772E-01 | 0.4152222E-02 | -0.2766059E-02 | 0.1386163E-02 |
| 87 | 1.816725 | -1.815689 | 1.881509 | 0.1206763E-01 | 0.5381152E-01 | 0.1186627E-02 | 0.8130319E+00 | -0.6320667E+00 | 0.1079152E-01 | -0.8130167E-02 | 0.2661357E-02 |
| 94 | 2.353971 | 0.035487 | -0.005662 | 0.4543788E-02 | 0.1914444E-01 | 0.1809786E-03 | 0.4486771E+00 | -0.2861064E+00 | 0.3548643E-02 | -0.2311176E-02 | 0.1237467E-02 |
| 95 | 0.024657 | 2.327698 | -0.024504 | 0.4568946E-02 | 0.1920027E-01 | 0.1730954E-03 | 0.4515085E+00 | -0.3310429E+00 | 0.3561256E-02 | -0.2322446E-02 | 0.1238810E-02 |
| 112 | -2.339145 | -0.040591 | -0.030872 | 0.4426794E-02 | 0.1861267E-01 | 0.1637817E-03 | 0.4418620E+00 | -0.3297693E+00 | 0.3444789E-02 | -0.2236409E-02 | 0.1208380E-02 |
| 135 | -1.092328 | 1.083106 | -1.127486 | 0.5144582E-02 | 0.2170940E-01 | 0.1699309E-03 | 0.4866486E+00 | -0.1712723E+00 | 0.4058435E-02 | -0.2689520E-02 | 0.1368914E-02 |
| 137 | 1.083755 | 1.099271 | 1.128369 | 0.4869302E-02 | 0.1983575E-01 | 0.1435728E-03 | 0.4859696E+00 | -0.1377637E+00 | 0.3707607E-02 | -0.2456277E-02 | 0.1251330E-02 |
| 145 | 1.842195 | 1.841460 | -1.857600 | 0.1251225E-01 | 0.5741781E-01 | 0.1334595E-02 | 0.8093303E+00 | -0.7249389E+00 | 0.1150588E-01 | -0.8657316E-02 | 0.2848569E-02 |
| 152 | -1.815121 | 1.801455 | 1.817926 | 0.1254778E-01 | 0.5906193E-01 | 0.1355621E-02 | 0.7905275E+00 | -0.6032632E+00 | 0.1178907E-01 | -0.8812667E-02 | 0.2976408E-02 |
| 169 | 0.005177 | -0.012811 | -2.351579 | 0.4676303E-02 | 0.1936364E-01 | 0.1840157E-03 | 0.4653688E+00 | -0.3022599E+00 | 0.3602741E-02 | -0.2364572E-02 | 0.1238168E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 79 | 1 | 13 | 2.571448 | 2.572729 | 29 |
| 2 | 130 | 1 | 24 | 1.997816 | 1.998005 | 23 |
| 3 | 128 | 1 | 26 | 2.005260 | 2.005533 | 25 |
| 4 | 80 | 1 | 33 | 2.016317 | 2.016824 | 27 |
| 5 | 77 | 1 | 39 | 2.050448 | 2.050680 | 24 |
| 6 | 75 | 1 | 41 | 1.752569 | 1.752570 | 21 |
| 7 | 76 | 2 | 14 | 2.442616 | 2.443654 | 27 |
| 8 | 73 | 2 | 21 | 1.937760 | 1.938180 | 25 |
| 9 | 66 | 2 | 28 | 1.942930 | 1.943338 | 23 |
| 10 | 129 | 2 | 36 | 1.946353 | 1.947027 | 24 |
| 11 | 127 | 2 | 37 | 1.924672 | 1.925372 | 24 |
| 12 | 173 | 2 | 42 | 1.718839 | 1.718842 | 23 |
| 13 | 139 | 3 | 15 | 2.452811 | 2.453845 | 29 |
| 14 | 153 | 3 | 23 | 1.923805 | 1.924240 | 25 |
| 15 | 132 | 3 | 25 | 1.963262 | 1.963633 | 23 |
| 16 | 141 | 3 | 34 | 1.934450 | 1.935098 | 27 |
| 17 | 170 | 3 | 40 | 1.925935 | 1.926581 | 23 |
| 18 | 131 | 3 | 43 | 1.718836 | 1.718841 | 21 |
| 19 | 120 | 4 | 16 | 2.497972 | 2.498964 | 29 |
| 20 | 140 | 4 | 22 | 1.916561 | 1.916975 | 26 |
| 21 | 156 | 4 | 27 | 1.926664 | 1.927046 | 23 |
| 22 | 155 | 4 | 35 | 1.932592 | 1.933243 | 23 |
| 23 | 168 | 4 | 38 | 1.962996 | 1.963416 | 23 |
| 24 | 133 | 4 | 44 | 1.718264 | 1.718268 | 22 |
| 25 | 171 | 5 | 13 | 2.378514 | 2.380026 | 27 |
| 26 | 174 | 5 | 18 | 1.903998 | 1.904623 | 26 |
| 27 | 181 | 5 | 28 | 1.914235 | 1.914725 | 23 |
| 28 | 175 | 5 | 29 | 1.906053 | 1.906894 | 27 |
| 29 | 178 | 5 | 39 | 1.850304 | 1.851089 | 22 |
| 30 | 160 | 5 | 45 | 1.856241 | 1.857950 | 23 |
| 31 | 104 | 6 | 15 | 2.472723 | 2.473693 | 29 |
| 32 | 99 | 6 | 20 | 1.906922 | 1.907323 | 26 |
| 33 | 83 | 6 | 27 | 1.933275 | 1.933681 | 26 |
| 34 | 102 | 6 | 31 | 1.947719 | 1.948401 | 25 |
| 35 | 167 | 6 | 40 | 1.955263 | 1.955921 | 23 |
| 36 | 186 | 6 | 46 | 1.720258 | 1.720260 | 20 |
| 37 | 154 | 7 | 16 | 2.410070 | 2.410967 | 27 |
| 38 | 151 | 7 | 19 | 1.880384 | 1.880963 | 24 |
| 39 | 56 | 7 | 25 | 1.896889 | 1.897447 | 23 |
| 40 | 150 | 7 | 32 | 1.879377 | 1.880182 | 23 |
| 41 | 60 | 7 | 38 | 1.906178 | 1.906991 | 23 |
| 42 | 182 | 7 | 47 | 1.851749 | 1.853391 | 23 |
| 43 | 165 | 8 | 14 | 2.491797 | 2.492727 | 29 |
| 44 | 183 | 8 | 17 | 1.936653 | 1.937017 | 23 |
| 45 | 63 | 8 | 26 | 1.878061 | 1.878325 | 23 |
| 46 | 162 | 8 | 30 | 1.981106 | 1.981821 | 27 |
| 47 | 172 | 8 | 37 | 1.956409 | 1.957082 | 25 |
| 48 | 57 | 8 | 48 | 1.721009 | 1.721012 | 20 |
| 49 | 105 | 9 | 14 | 2.457551 | 2.458603 | 29 |
| 50 | 61 | 9 | 19 | 1.981548 | 1.981922 | 23 |
| 51 | 117 | 9 | 23 | 1.939649 | 1.940091 | 25 |
| 52 | 163 | 9 | 30 | 1.905944 | 1.906590 | 26 |
| 53 | 184 | 9 | 36 | 1.921345 | 1.921939 | 23 |
| 54 | 109 | 9 | 49 | 1.719029 | 1.719034 | 24 |
| 55 | 106 | 10 | 16 | 2.524570 | 2.525495 | 29 |
| 56 | 161 | 10 | 17 | 1.925295 | 1.925667 | 23 |
| 57 | 116 | 10 | 24 | 1.871881 | 1.872140 | 22 |
| 58 | 115 | 10 | 32 | 2.001744 | 2.002171 | 23 |
| 59 | 119 | 10 | 35 | 1.947809 | 1.948499 | 26 |
| 60 | 111 | 10 | 50 | 1.719756 | 1.719760 | 20 |
| 61 | 93 | 11 | 13 | 2.515009 | 2.515957 | 29 |
| 62 | 158 | 11 | 20 | 1.959123 | 1.959497 | 23 |
| 63 | 143 | 11 | 22 | 1.933853 | 1.934225 | 23 |
| 64 | 147 | 11 | 29 | 1.961188 | 1.961628 | 23 |
| 65 | 89 | 11 | 33 | 1.884208 | 1.884737 | 25 |
| 66 | 149 | 11 | 51 | 1.719565 | 1.719572 | 23 |
| 67 | 96 | 12 | 15 | 2.447727 | 2.448745 | 27 |
| 68 | 146 | 12 | 18 | 1.959291 | 1.959659 | 23 |
| 69 | 91 | 12 | 21 | 1.925299 | 1.925744 | 26 |
| 70 | 159 | 12 | 31 | 1.932165 | 1.932820 | 23 |
| 71 | 144 | 12 | 34 | 1.933645 | 1.934263 | 23 |
| 72 | 148 | 12 | 52 | 1.718739 | 1.718740 | 20 |
| 73 | 180 | 13 | 53 | 1.558085 | 1.558149 | 21 |
| 74 | 179 | 14 | 53 | 1.552861 | 1.552875 | 21 |
| 75 | 166 | 15 | 53 | 1.554487 | 1.554499 | 24 |
| 76 | 176 | 16 | 53 | 1.561695 | 1.561745 | 24 |
| 77 | 177 | 21 | 23 | 3.283584 | 3.293924 | 35 |
| 78 | 185 | 45 | 55 | 0.982898 | 0.983211 | 18 |
| 79 | 187 | 47 | 54 | 0.982239 | 0.982548 | 18 |
Timing
| Factor | |
|---|---|
| Cpu | 67179.49 |
| System | 547.21 |
| Elapsed | 70080.44 |
Report data
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